methyl (1S,2R,3R,4S)-3-[(2,6-difluorobenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylate

C16H17F2NO3 — CID 129426383

IUPACmethyl (1S,2R,3R,4S)-3-[(2,6-difluorobenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1NC(=O)c1c(F)cccc1F
InChIInChI=1S/C16H17F2NO3/c1-22-16(21)12-8-5-6-9(7-8)14(12)19-15(20)13-10(17)3-2-4-11(13)18/h2-4,8-9,12,14H,5-7H2,1H3,(H,19,20)/t8-,9-,12+,14+/m0/s1
InChIKeyUPROSWQLLMZWKD-ONVGCPIPSA-N
MW309.31 g/mol
LogP2.28
Rot. Bonds3

About methyl (1S,2R,3R,4S)-3-[(2,6-difluorobenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylate

methyl (1S,2R,3R,4S)-3-[(2,6-difluorobenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 129426383) has the molecular formula C16H17F2NO3 and a molecular weight of 309.31 g/mol. Its IUPAC name is methyl (1S,2R,3R,4S)-3-[(2,6-difluorobenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3R,4S)-3-[(2,6-difluorobenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID129426383
Molecular FormulaC16H17F2NO3
Molecular Weight309.31 g/mol
Exact Mass309.12
IUPAC Namemethyl (1S,2R,3R,4S)-3-[(2,6-difluorobenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1NC(=O)c1c(F)cccc1F
InChIInChI=1S/C16H17F2NO3/c1-22-16(21)12-8-5-6-9(7-8)14(12)19-15(20)13-10(17)3-2-4-11(13)18/h2-4,8-9,12,14H,5-7H2,1H3,(H,19,20)/t8-,9-,12+,14+/m0/s1
InChIKeyUPROSWQLLMZWKD-ONVGCPIPSA-N
XLogP2.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (1S,2R,3R,4S)-3-[(2,6-difluorobenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

methyl (1S,2R,3R,4S)-3-[(2-fluoro-4-methoxybenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 124789768
methyl (1S,2R,3R,4S)-3-[(1-methylpyrrole-2-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 124790214
2-fluoro-6-hydroxy-N-[(1S,2S,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]benzamide
CID 99786398
methyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-2-carboxylate
CID 54337610
methyl (1S,2S,3S,4S)-3-[(2,6-dichloropyridine-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 98351784
methyl (1S,2R,3R,4S)-3-[(5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 124739072
methyl (1S,4R)-3-[(4-fluoro-3-methylphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate
CID 67683763
methyl (1S,2R,3R,4S)-3-[(5-propan-2-yl-1,3-oxazole-4-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 129424745
methyl (1S,2S,3R,4S)-3-(9H-fluoren-9-ylamino)bicyclo[2.2.1]heptane-2-carboxylate
CID 132962053
methyl 4-[(2-fluoro-6-hydroxybenzoyl)amino]cyclohexane-1-carboxylate
CID 104917472
methyl (1S,2S,3S,4S)-3-[3-(furan-2-yl)propanoylamino]bicyclo[2.2.1]heptane-2-carboxylate
CID 98176748
methyl (1S,2S,3R,4S)-3-[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 124791672

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3R,4S)-3-[(2,6-difluorobenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (1S,2R,3R,4S)-3-[(2,6-difluorobenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylate (CID 129426383) is methyl (1S,2R,3R,4S)-3-[(2,6-difluorobenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (1S,2R,3R,4S)-3-[(2,6-difluorobenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (1S,2R,3R,4S)-3-[(2,6-difluorobenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylate is COC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1NC(=O)c1c(F)cccc1F.
What is the InChIKey of methyl (1S,2R,3R,4S)-3-[(2,6-difluorobenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is UPROSWQLLMZWKD-ONVGCPIPSA-N. The full InChI is InChI=1S/C16H17F2NO3/c1-22-16(21)12-8-5-6-9(7-8)14(12)19-15(20)13-10(17)3-2-4-11(13)18/h2-4,8-9,12,14H,5-7H2,1H3,(H,19,20)/t8-,9-,12+,14+/m0/s1.
What are the key properties of methyl (1S,2R,3R,4S)-3-[(2,6-difluorobenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylate?
methyl (1S,2R,3R,4S)-3-[(2,6-difluorobenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 309.31 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3R,4S)-3-[(2,6-difluorobenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 129426383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).